1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea

C12H12Cl2N4O — CID 2168127

IUPAC1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)Nc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C12H12Cl2N4O/c1-18-7-8(6-16-18)5-15-12(19)17-9-2-3-10(13)11(14)4-9/h2-4,6-7H,5H2,1H3,(H2,15,17,19)
InChIKeyXYHNQZSDOVGSNW-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.05
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea

1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 2168127) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID2168127
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)Nc2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C12H12Cl2N4O/c1-18-7-8(6-16-18)5-15-12(19)17-9-2-3-10(13)11(14)4-9/h2-4,6-7H,5H2,1H3,(H2,15,17,19)
InChIKeyXYHNQZSDOVGSNW-UHFFFAOYSA-N
XLogP3.05
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dichlorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1225407
N-(4-chlorophenyl)-N'-(1-methyl-1H-pyrazol-3-yl)urea
CID 2807713
1-(3,4-Dichlorophenyl)-3-(1,3,5-trimethyl-4-pyrazolyl)urea
CID 4885280
N-(4-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193476
N-(3-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 831809
N-(4-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 842009
N-(3,4-dichlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 897364
1-(2,3-Dichlorophenyl)-3-(2-methylpyrazol-3-yl)urea
CID 2808879
N-(3-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16194290
1-(2-Cyclohexylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea
CID 2103145
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)pyrazole-1-carboxamide
CID 2809205
1-(3-Chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 45821293

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 2168127) is 1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea is Cn1cc(CNC(=O)Nc2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is XYHNQZSDOVGSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c1-18-7-8(6-16-18)5-15-12(19)17-9-2-3-10(13)11(14)4-9/h2-4,6-7H,5H2,1H3,(H2,15,17,19).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 299.16 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 2168127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).